N-(2-(5-(5-methylisoxazol-3-yl)-3-(thiophen-2-yl)-1H-pyrazol-4-yl)ethyl)-2-oxooxazolidine-3-sulfonamide | 1323996-25-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧烷类
• 英文名称: N-(2-(5-(5-methylisoxazol-3-yl)-3-(thiophen-2-yl)-1H-pyrazol-4-yl)ethyl)-2-oxooxazolidine-3-sulfonamide
• CAS: 1323996-25-3
• 化学式: C₁₆H₁₇N₅O₅S₂
• 分子量: 423.473
• InChiKey: DJWVWTVSKJCHJI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.93
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  130.42
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  N-(2-(5-(5-methylisoxazol-3-yl)-3-(thiophen-2-yl)-1H-pyrazol-4-yl)ethyl)-2-oxooxazolidine-3-sulfonamide 、 (R)-1-苄基-3-甲氨基吡咯烷 以 乙腈 为溶剂， 生成 3-[4-[2-[[[(3R)-1-benzylpyrrolidin-3-yl]-methylsulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]-5-methyl-1,2-oxazole
  参考文献：
  名称：

  Pyrazole-based sulfonamide and sulfamides as potent inhibitors of mammalian 15-lipoxygenase

  摘要：

  A series of inhibitors of mammalian 15-lipoxygenase (15-LO) based on a 3,4,5-tri-substituted pyrazole scaffold is described. Replacement of a sulfonamide functionality in the lead series with a sulfamide group resulted in improved physicochemical properties generating analogs with enhanced inhibition in cell-based and whole blood assays. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.107
• 作为产物：
  描述：

  4-azido-1-(thiophen-2-yl)butan-1-one 在 水 、 三乙胺 、 三苯基膦 、 lithium hexamethyldisilazane 、 肼 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 生成 N-(2-(5-(5-methylisoxazol-3-yl)-3-(thiophen-2-yl)-1H-pyrazol-4-yl)ethyl)-2-oxooxazolidine-3-sulfonamide
  参考文献：
  名称：

  Pyrazole-based sulfonamide and sulfamides as potent inhibitors of mammalian 15-lipoxygenase

  摘要：

  A series of inhibitors of mammalian 15-lipoxygenase (15-LO) based on a 3,4,5-tri-substituted pyrazole scaffold is described. Replacement of a sulfonamide functionality in the lead series with a sulfamide group resulted in improved physicochemical properties generating analogs with enhanced inhibition in cell-based and whole blood assays. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.107